5-Phenyl-2-Thiophenecarboxylic Acid

HCID 736494CAS 19163-24-7

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Basic information

Standard SMILES: O=C(O)c1ccc(-c2ccccc2)s1
InChIKey: QGMFBCDNJUZQBZ-UHFFFAOYSA-N
Molecular formula: C11H8O2S
Average molar mass: 204.25 g/mol
Monoisotopic mass: 204.0245005

Overview

5-Phenylthiophene-2-carboxylic acid is a thiophenecarboxylic acid.

Names & identifiers

Preferred name: 5-Phenyl-2-Thiophenecarboxylic Acid
IUPAC: 5-phenylthiophene-2-carboxylic acid
English name: 5-Phenylthiophene-2-carboxylic acid
Molecular formula: C11H8O2S
Molecular weight: 204.25

Names & synonyms

5-phenyl-2-thiophenecarboxylic acidRefChem:537695107-050-3811-154-05-Phenylthiophene-2-carboxylic acid19163-24-72-Thiophenecarboxylic acid, 5-phenyl-MFCD01313432SCHEMBL1761545CHEMBL3951007CHEBI:1950515-phenyl-thiophene-2-carboxylic acid

Show more names

AKOS B029964AKOS BAR-0576BUTTPARK 98\04-16RARECHEM AL BE 04892-Carboxy-5-phenylthiophene5-phenyl-2-furancarbothioic S-acid

AC-2736AB01102895-03Z57040441JMGAM20050508BB 0222894FT-06005585-Phenyl-2-thenoic Acid

Database identifiers

CAS: 19163-24-7
PubChem CID: 736494
DTXSID: DTXSID20353040
ChEMBL: CHEMBL3951007
ChEBI: CHEBI:195051
EC Number: 107-050-3、811-154-0
Nikkaji: J2.804.626J

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 211

Physicochemical properties

Melting point: 186 · 186-190°C
Boiling point: 393.6 · 393.6±30.0 °C(Predicted)
Density: 1.303 · 1.303±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: powder to crystal
pka: 3.52 · 3.52±0.10(Predicted)
color: White to Orange to Green
λmax: 310 nm · 310nm(EtOH)(lit.)
CAS DataBase Reference: 19163 · 19163-24-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-37/39
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Acute Tox. 4 (100%)

Safety data

hs_code: 2934999090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

UsesThiophene derivatives are widely used in the synthesis of pesticides, pharmaceuticals, chemical reagents, dyes, and polymer auxiliaries. 5-Phenylen-2-carboxylic acid has extensive applications in organic synthesis.